ethyl 2-[[2-[(2,3-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate

C21H16F5NO3S — CID 59786399

IUPACethyl 2-[[2-[(2,3-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(Cc2cc(C(F)(F)F)ccc2OCc2cccc(F)c2F)n1
InChIInChI=1S/C21H16F5NO3S/c1-2-29-20(28)16-11-31-18(27-16)9-13-8-14(21(24,25)26)6-7-17(13)30-10-12-4-3-5-15(22)19(12)23/h3-8,11H,2,9-10H2,1H3
InChIKeyXYLVBARFOAZBQI-UHFFFAOYSA-N
MW457.42 g/mol
LogP5.79
Rot. Bonds7

About ethyl 2-[[2-[(2,3-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate

ethyl 2-[[2-[(2,3-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 59786399) has the molecular formula C21H16F5NO3S and a molecular weight of 457.42 g/mol. Its IUPAC name is ethyl 2-[[2-[(2,3-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[(2,3-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate
PubChem CID59786399
Molecular FormulaC21H16F5NO3S
Molecular Weight457.42 g/mol
Exact Mass457.08
IUPAC Nameethyl 2-[[2-[(2,3-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(Cc2cc(C(F)(F)F)ccc2OCc2cccc(F)c2F)n1
InChIInChI=1S/C21H16F5NO3S/c1-2-29-20(28)16-11-31-18(27-16)9-13-8-14(21(24,25)26)6-7-17(13)30-10-12-4-3-5-15(22)19(12)23/h3-8,11H,2,9-10H2,1H3
InChIKeyXYLVBARFOAZBQI-UHFFFAOYSA-N
XLogP5.79
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.42
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[2-[(2,3-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

ethyl 2-[[5-(trifluoromethyl)-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylate
CID 59786334
2-[[2-[(2-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate
CID 140527335
ethyl 2-[[5-chloro-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylate
CID 59786522
ethyl 2-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylate
CID 59786330
2-[[2-[(2-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate
CID 140527332
2-[[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate
CID 140527337
2-[[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid
CID 11979192
2-[[2-[(2-fluorophenyl)methoxy]-5-methylphenyl]methyl]-1,3-thiazole-4-carboxylic acid
CID 59786241
ethyl 2-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylate
CID 59786310
amino 2-[[2-(cyclohexylmethoxy)-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate
CID 163445844
ethyl 2-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
CID 115422462
ethyl 3-fluoro-4-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]benzoate
CID 66939745

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(2,3-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[2-[(2,3-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate (CID 59786399) is ethyl 2-[[2-[(2,3-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[(2,3-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[2-[(2,3-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(Cc2cc(C(F)(F)F)ccc2OCc2cccc(F)c2F)n1.
What is the InChIKey of ethyl 2-[[2-[(2,3-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is XYLVBARFOAZBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F5NO3S/c1-2-29-20(28)16-11-31-18(27-16)9-13-8-14(21(24,25)26)6-7-17(13)30-10-12-4-3-5-15(22)19(12)23/h3-8,11H,2,9-10H2,1H3.
What are the key properties of ethyl 2-[[2-[(2,3-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[[2-[(2,3-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 457.42 g/mol, XLogP of 5.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(2,3-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 59786399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).